Program

Note: All events will be held in the North Campus Research Complex, Building 18, Football Room. Signage will be posted.

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Tuesday, June 11

Wednesday, June 12

Thursday, June 13

Keynote Speaker:

Alejandro Strachan
Reilly Professor of Materials Engineering
Purdue University

Invited Speakers:

Rose Cersonsky

University of Wisconsin, Madison

Kaihang Shi

University at Buffalo
The State University of New York

Wenhao Sun

University of Michigan, Ann Arbor

Matthew Kroonblawd

Lawrence Livermore National Laboratory

Tuesday, June 11

6:00 - 9:00 P.M.
Welcome reception

Wednesday, June 12

8:30 - 9:00 A.M.
Registration & breakfast

9:00 - 9:15 A.M.
Welcome from Rebecca Lindsey

9:15 - 9:45 A.M.

Rose Cersonsky (Invited) University of Wisconsin - Madison
Representation Matters: “Chemistry as Data” for Machine Learning in Molecular Simulation

9:45 - 10 A.M.

Dylan Fortney Purdue

Practical Approaches to Bottom-Up Coarse-Graining for Soft Liquid Crystalline Materials

10:00 - 10:15 A.M.

Haisu Kang University of Illinois, Urbana-Champaign

Coarse-grained models of bottlebrush polymers in melts using implicit-side chain representation

10:15 - 10:30 A.M.

Fanbo Sun, Indiana University
Using elasticity to steer the self-assembly of nanoscalebuilding blocks

10:30 - 10:45 A.M.

Morning break

10:45 - 11:00 A.M.

Linghao Shi, University of Michigan

Pharmaceutical crystal growth with coarse-grained simulation

11 - 11:15 A.M.

Camila Faccini de Lima, Indiana University

Multilayered ordered arrays self-assembled from nanoparticle mixtures via salt dialysis

11:15 - 11:30 A.M.

Yun-Ju Chen, University of Illinois at Urbana Champaign

Exploring the Role of Conserved Dynamic Covalent Bonds in Modulating Phase Behavior and Dynamics in Block Copolymers

11:30 - 11:45 A.M.

Trevor Teague, University of Michigan

Continuum Percolation of Regular Polyhedra

11:45 - 12:00 P.M.

B. Rusen Argun, University of Illinois at Urbana-Champaign

Molecular Dynamics Simulations of Anisotropic Particles Accelerated by Neural-Net Predicted Interactions

12:00 - 1:15 P.M.

Lunch

1:15 - 1:45 P.M.

Matthew Kroonblawd (Invited), Lawrence Livermore National Laboratory
Scale Invariance and the Importance of 3D Effects in the Formation of Explosive Hot Spots

1:45 - 2:00 P.M.

Dylan Gilley, Purdue University

Overturning Intrinsic Temporal Limits in Atomic Scale Simulation of Reactive Systems

2:00 - 2:15 P.M.

Sai Mahit Vaddadi, Purdue University

EGAT: A Graph-Based Tool for Reaction Property Prediction

2:15 - 2:30 P.M.

Vignesh Sathyaseelan, Purdue University

Kinetics without Dynamics: Reactive Coarse-Graining with a Real Time Coordinate

2:30 - 2:45 P.M.

Purva Paranjape, Purdue University

Non-mean field approaches for surface catalysis

2:45 - 3:00 P.M.

Afternoon Break

3:00 - 3:15 P.M.

Keith Phuthi

Predicting vibrational properties of solids using Machine Learning Interatomic Potentials

3:15 - 3:30 P.M.

Vallabh Vasudevan, University of Michigan

Developing ChIMES Machine Learned Interatomic Potentials for All-Silica Zeolites

3:30 - 3:45 P.M.

Wenhui Li, Indiana University

Data-driven discovery of molecular structure patterns in shear thinning of lubricants

3:45 - 4:15 P.M.

Poster setup & break
Poster Roster

4:15 - 6:00 P.M.

Poster session & reception

6:00 - 6:15 P.M.

Group photo

6:15 - 7:30 P.M.

Conference banquet

7:30 - 8:30 P.M.

Alejandro Strachan (Keynote), Purdue University

Physics-based modeling, machine learning, and cyber-infrastructure accelerating materials research and innovation

Thursday, June 13

8:30 - 9:00 A.M.
Registration & breakfast

9:00 - 9:15 a.M.

Welcome from Rebecca Lindsey

9:15 - 9:45 A.M.
Wenhao Sun (Invited), University of Michigan
The geometry of high-dimensional phase diagrams

9:45 - 10:00 A.M.

Anqi Qiu, Carnegie Mellon University
Diffusion in Curved Grain Boundaries

10:00 - 10:15 A.M.
Yanjun Lyu, University of Michigan
Quantum Accurate Carbon Melt Line Prediction with ChIMES Machine-Learned Interatomic Model

10:15 - 10:30 A.M.

David Montiel, University of Michigan
PRISMS-PF: An open-source framework for phase-field simulations of microstructure evolution

10:30 - 10:45 A.M.
Morning break

10:45 - 11:15 A.M.

Kaihang Shi (Invited), University at Buffalo
Accelerating Nanoporous Materials Discovery with Machine Learning and Open Database

11:15 - 11:30 A.M.
Lisa Je, University of Wisconsin - Madison

Molecular dynamic simulations of ionic liquid nanostructure at dilute concentrations in various solvents

11:30 - 11:45 A.M.

J. Richard Elliott, University of Akron

Adapting the Master Equation Method to the Separation of Cohesive Energy Density (MEMSCED)

11:45 - 12:00 P.M.
Neha Tyagi, University of Illinois at Urbana Champaign

Quasi-active transport of tracer particles in flowing semidilute polymer solutions

12:00 - 1:15 P.M.

Lunch

1:15 - 1:30 P.M.
John Barbish, Virginia Polytechnic Institute and State University

Examining the Effects of a Nearby Wall on the Multi-modal Thermal Noise Spectrum of a Nanobeam Immersed in a Viscous Fluid

1:30 - 1:45 P.M.

Fernando Javier Carmona Esteva, University of Notre Dame

Structure-Property Relationships for the Electrothermic and Thermophysical Properties of Ionic Liquids under External Electric Fields

1:45 - 2:00 P.M.
Archana Verma, University of Illinois Urbana-Champaign

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

2:00 - 2:15 P.M.

Barnabas Agbodekhe, University of Notre Dame

Molecular Dynamics Study of Thermal Conduction of the Ionic Liquid [EMIm][Tf2N] Saturated with Hydrofluorocarbons.

2:15 - 2:30 P.M.
Closing remarks from Rebecca Lindsey

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